OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of Edgeworin


Physiochemical Properties
Molecular Weight 322.272 nRot 2
Heavy Atom Molecular Weight 312.192 nRig 11
Exact Molecular Weight 322.048 nRing 4
Solubility: LogS -1.99 nHRing 2
Solubility: LogP 3.102 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 34 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 24 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 20
No. of Oxygen atom 6 No. of Arom Bond 22
nHA 6 APOL 41.5399
nHD 1 BPOL 16.9761
Medicinal Chemistry Properties
QED 0.739
Synth 4.063
Natural Product Likeliness 2.848
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.025
Pgp-sub 0
HIA 0.006
CACO-2 -4.47
Distribution
MDCK 0.0000151
BBB 0.875
PPB 0.843566
VDSS 1.149
Metabolism
FU 0.1761
CYP1A2-inh 0.022
CYP1A2-sub 0.43
CYP2c19-inh 0.028
CYP2c19-sub 0.909
CYP2c9-inh 0.107
CYP2c9-sub 0.46
CYP2d6-inh 0.009
CYP2d6-sub 0.247
CYP3a4-inh 0.063
CYP3a4-sub 0.251
Excretion
CL 8.425
T12 0.322
Toxicity
hERG 0.014
Ames 0.006
ROA 0.021
SkinSen 0.096
Carcinogencity 0.04
EI 0.758
Respiratory 0.089
NR-Aromatase 0.041
Antiviral Prediction
Antiviral Yes
Prediction 0.788239
OSADHI

A database of all the medicinal plants having PAN India presence.
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